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	hartrees
Energy at 0K	-317.772185
Energy at 298.15K	-317.782202
Nuclear repulsion energy	71.069729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3504	44.75
2	A'	3468	3437	13.25
3	A'	3328	3298	1.05
4	A'	2956	2929	4.07
5	A'	2906	2879	1022.58
6	A'	2840	2814	648.26
7	A'	2427	2405	1451.19
8	A'	1749	1733	127.75
9	A'	1710	1695	292.61
10	A'	1662	1647	22.74
11	A'	1598	1583	7.16
12	A'	1393	1380	33.99
13	A'	1365	1352	26.39
14	A'	1349	1337	29.12
15	A'	1314	1302	41.10
16	A'	1138	1128	66.01
17	A'	1118	1108	4.94
18	A'	1101	1091	18.28
19	A'	673	667	6.87
20	A'	593	588	5.48
21	A'	315	312	109.95
22	A'	228	226	1.34
23	A'	184	182	1.33
24	A"	1159	1149	225.53
25	A"	1056	1047	26.69
26	A"	1018	1009	24.86
27	A"	956	947	100.30
28	A"	739	732	129.74
29	A"	592	586	100.72
30	A"	447	443	58.33
31	A"	244	242	1.97
32	A"	183	181	66.42
33	A"	74	74	12.70

Atom	x (Å)	y (Å)
H1	-0.001	-1.257
N2	-1.077	-1.443
N3	1.612	-0.804
C4	-1.958	-0.417
O5	-1.663	0.814
C6	1.952	0.463
N7	1.038	1.468
H8	0.000	1.256
H9	-1.435	-2.402
H10	-3.021	-0.755
H11	2.435	-1.433
H12	2.999	0.818
H13	1.354	2.437

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0925	1.6751	2.1301	2.6563	2.6020	2.9164	2.5134	1.8357	3.0617	2.4418	3.6476	3.9350
N2	1.0925		2.7640	1.3523	2.3319	3.5785	3.5982	2.9059	1.0241	2.0618	3.5121	4.6613	4.5787
N3	1.6751	2.7640		3.5904	3.6529	1.3114	2.3427	2.6154	3.4412	4.6328	1.0358	2.1341	3.2511
C4	2.1301	1.3523	3.5904		1.2653	4.0069	3.5391	2.5747	2.0534	1.1155	4.5085	5.1080	4.3713
O5	2.6563	2.3319	3.6529	1.2653		3.6318	2.7794	1.7209	3.2245	2.0744	4.6736	4.6621	3.4258
C6	2.6020	3.5785	1.3114	4.0069	3.6318		1.3579	2.1066	4.4364	5.1191	1.9562	1.1059	2.0627
N7	2.9164	3.5982	2.3427	3.5391	2.7794	1.3579		1.0596	4.5931	4.6274	3.2191	2.0654	1.0195
H8	2.5134	2.9059	2.6154	2.5747	1.7209	2.1066	1.0596		3.9299	3.6286	3.6273	3.0307	1.7966
H9	1.8357	1.0241	3.4412	2.0534	3.2245	4.4364	4.5931	3.9299		2.2866	3.9899	5.4804	5.5857
H10	3.0617	2.0618	4.6328	1.1155	2.0744	5.1191	4.6274	3.6286	2.2866		5.4975	6.2216	5.4150
H11	2.4418	3.5121	1.0358	4.5085	4.6736	1.9562	3.2191	3.6273	3.9899	5.4975		2.3205	4.0180
H12	3.6476	4.6613	2.1341	5.1080	4.6621	1.1059	2.0654	3.0307	5.4804	6.2216	2.3205		2.3081
H13	3.9350	4.5787	3.2511	4.3713	3.4258	2.0627	1.0195	1.7966	5.5857	5.4150	4.0180	2.3081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.845	H1	N2	H9	120.248
H1	N3	C6	120.730	H1	N3	H11	126.895
N2	H1	N3	174.060	N2	C4	O5	125.926
N2	C4	H10	112.982	N3	C6	N7	122.716
N3	C6	H12	123.754	C4	N2	H9	118.908
C4	O5	H8	118.331	O5	C4	H10	121.092
O5	H8	N7	176.650	C6	N3	H11	112.376
C6	N7	H8	120.743	C6	N7	H13	119.700
N7	C6	H12	113.530	H8	N7	H13	119.557

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)

using model chemistry: PBEPBE_cp_opt/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.000
2	N	0.000
3	N	-0.580
4	C	0.000
5	O	0.000
6	C	0.241
7	N	-0.706
8	H	0.314
9	H	0.000
10	H	0.000
11	H	0.245
12	H	0.175
13	H	0.311

	x	y	z	Total
	2.123	-1.099	0.000	2.391
CHELPG
AIM
ESP

	x	y	z
x	3.569	-0.468	0.000
y	-0.468	5.249	0.000
z	0.000	0.000	1.041

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCONH2CN2H4 (formamide aminomethanimine dimer)

using model chemistry: PBEPBE_cp_opt/3-21G

States and conformations

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)